4-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 776759
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-12-21-17(10-19(26)22-12)13-5-4-8-24(11-13)20(27)15-9-18(25)23-16-7-3-2-6-14(15)16/h2-3,6-7,9-10,13H,4-5,8,11H2,1H3,(H,23,25)(H,21,22,26)
• InChIKey: QSOBCCDGXCBCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.979402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4744895
• LogD (pH = 7.4): 2.4744902
• Log P: 2.4745014
• Molar Refractivity: 102.7108 cm^3
• Polarizability: 37.86804 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.13
• LOG S: -3.06
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2